2-hydroxy-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 52772
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(ncc(c1)C)O)C(=O)O
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)6(9)8-3-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: XPFTYBICSCXZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-5-methylpyridine-3-carboxylic acid
• Synonyms: 2-Hydroxy-5-methylnicotinic acid

Database IDs

• CAS Number: 38076-77-6
• MDL Number: MFCD11227183
• PubChem SID: 162057535
• PubChem CID: 12387728

CALCULATED PROPERTIES

• Acid pKa: 3.4787667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15978563
• LogD (pH = 7.4): -1.5186106
• Log P: 1.8674699
• Molar Refractivity: 38.4929 cm^3
• Polarizability: 14.214655 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%